MMsINC Database Search


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MMsINC code: MMs01494770

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1ccccc1C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C17H19NO4/c1-11-9-14(12(2)18(11)3)15(19)10-22-17(20)13-7-5-6-8-16(13)21-4/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8696 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.88025	SlogP: 3.04944	Reactive groups: 0

Topological Properties
Globularity: 0.0088332	Sterimol/B1: 2.50571	Sterimol/B2: 2.5116	Sterimol/B3: 2.55553
Sterimol/B4: 7.39637	Sterimol/L: 16.8277

Surface and Volume Properties
Accessible surface: 571.093	Positive charged surface: 390.639	Negative charged surface: 180.454	Volume: 298.625
Hydrophobic surface: 495.03	Hydrophilic surface: 76.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.